5RXJ
INPP5D PanDDA analysis group deposition -- Crystal Structure of the phosphatase and C2 domains of SHIP1 in complex with Z1722836661
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-10-24 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91589 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 62.430, 79.070, 89.200 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 59.170 - 1.520 |
| R-factor | 0.1725 |
| Rwork | 0.171 |
| R-free | 0.19570 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6xy7 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.567 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 79.070 | 79.070 | 1.560 |
| High resolution limit [Å] | 1.520 | 6.800 | 1.520 |
| Rmerge | 0.110 | 0.035 | 1.209 |
| Rmeas | 0.121 | 0.038 | 1.380 |
| Rpim | 0.048 | 0.016 | 0.657 |
| Total number of observations | 411666 | 5182 | 21551 |
| Number of reflections | 68621 | ||
| <I/σ(I)> | 9.9 | 34.5 | 1.1 |
| Completeness [%] | 99.9 | 99.9 | 99.8 |
| Redundancy | 6 | 5.8 | 4.3 |
| CC(1/2) | 0.998 | 0.999 | 0.488 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 30 mM sodium nitrate, 30 mM dibasic sodium phosphate, 30 mM ammonium sulfate, 100 mM MES/imidazole, pH 6.5, 20% PEG500 MME, 10% PEG20000 |
